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Showing NP-Card for (prop-2-en-1-ylamino)acetic acid (NP0241503)

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Record Information
Version1.0
Created at2022-09-07 01:36:01 UTC
Updated at2022-09-07 01:36:01 UTC
NP-MRD IDNP0241503
Secondary Accession NumbersNone
Natural Product Identification
Common Name(prop-2-en-1-ylamino)acetic acid
DescriptionN-Allylglycine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). (prop-2-en-1-ylamino)acetic acid is found in Amanita abrupta. It was first documented in 2016 (PMID: 26555343). Based on a literature review a small amount of articles have been published on N-Allylglycine (PMID: 31557052) (PMID: 35806622) (PMID: 32786675) (PMID: 31647088).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0241503 ((prop-2-en-1-ylamino)acetic acid)


  Mrv1652309072203362D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for NP0241503 ((prop-2-en-1-ylamino)acetic acid)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.8988    0.3712    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.6366    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.3141   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.7342   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    0.2702   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -0.3153    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.5119    0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    0.4334    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    1.0717    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -0.5534    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    1.5727    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.2195   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    0.0856   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.5310   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.6988   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    1.1056    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -0.0663   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  8 17  1  0
  5 15  1  0
  5 16  1  0
  4 14  1  0
  3 12  1  0
  3 13  1  0
  2 11  1  0
  1  9  1  0
  1 10  1  0
M  END
Download

3D SDF for NP0241503 ((prop-2-en-1-ylamino)acetic acid)


  Mrv1652309072203362D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CNCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)

> <INCHI_KEY>
YVWGGGZYGSZDKW-UHFFFAOYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.132

> <EXACT_MASS>
115.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.659891878422776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(prop-2-en-1-yl)amino]acetic acid

> <JCHEM_LOGP>
-2.454274102553445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1941698629838036

> <JCHEM_PKA_STRONGEST_BASIC>
9.739261396345254

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
29.940700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(prop-2-en-1-ylamino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0241503 ((prop-2-en-1-ylamino)acetic acid)

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PDB for NP0241503 ((prop-2-en-1-ylamino)acetic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0241503 ((prop-2-en-1-ylamino)acetic acid)
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SMILES for NP0241503 ((prop-2-en-1-ylamino)acetic acid)
OC(=O)CNCC=C
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INCHI for NP0241503 ((prop-2-en-1-ylamino)acetic acid)
InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)
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View in JSmol
Synonyms
ValueSource
2-[(Prop-2-en-1-yl)amino]acetateHMDB
Chemical FormulaC5H9NO2
Average Mass115.1320 Da
Monoisotopic Mass115.06333 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC(=O)CNCC=C
InChI Identifier
InChI=1S/C5H9NO2/c1-2-3-6-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)
InChI KeyYVWGGGZYGSZDKW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Amanita abruptaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Secondary aliphatic amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Secondary amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDHMDB0255080  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID69115  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAllylglycine  
METLIN IDNot Available
PubChem Compound76651  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052  ] 
  2. Ding J, Ding X, Sun J: Zwitterionic Polypeptoids: A Promising Class of Antifouling Bioinspired Materials. Materials (Basel). 2022 Jun 26;15(13). pii: ma15134498. doi: 10.3390/ma15134498. [PubMed:35806622  ] 
  3. Wang Z, Lin M, Bonduelle C, Li R, Shi Z, Zhu C, Lecommandoux S, Li Z, Sun J: Thermoinduced Crystallization-Driven Self-Assembly of Bioinspired Block Copolymers in Aqueous Solution. Biomacromolecules. 2020 Aug 10;21(8):3411-3419. doi: 10.1021/acs.biomac.0c00844.  Epub 2020 Jul 28. [PubMed:32786675  ] 
  4. Tao X, Chen H, Trepout S, Cen J, Ling J, Li MH: Polymersomes with aggregation-induced emission based on amphiphilic block copolypeptoids. Chem Commun (Camb). 2019 Nov 7;55(90):13530-13533. doi: 10.1039/c9cc07501a. [PubMed:31647088  ] 
  5. Langley GW, Brinko A, Munzel M, Walport LJ, Schofield CJ, Hopkinson RJ: Analysis of JmjC Demethylase-Catalyzed Demethylation Using Geometrically-Constrained Lysine Analogues. ACS Chem Biol. 2016 Mar 18;11(3):755-62. doi: 10.1021/acschembio.5b00738. Epub 2015 Nov 25. [PubMed:26555343  ] 
  6. LOTUS database [Link]